4-(5-CYANO-4-OXO-3-PHENYL-2-THIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-N-(4,6-DIMETHYL-PYRIMIDIN-2-YL)BENZENESULFONAMIDE

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Search structure


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	KFHURZAZASMGJD-UHFFFAOYSA-N
Smiles	Cc1cc(C)nc(NS(=O)(=O)c2ccc(cc2)N3C=C(C#N)C(=O)N(C3=S)c4ccccc4)n1
InChI	InChI=1S/C23H18N6O3S2/c1-15-12-16(2)26-22(25-15)27-34(31,32)20-10-8-18(9-11-20)28-14-17(13-24)21(30)29(23(28)33)19-6-4-3-5-7-19/h3-12,14H,1-2H3,(H,25,26,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H18N6O3S2
Molecular Weight	490.56
AlogP	3.71
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	159.76
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity	Reference
Potentiation of gamma-irradiation-induced cytotoxicity against Homo sapiens (human) HepG2 cells at 40 uM relative to control	Homo sapiens	87.3 %
Potentiation of gamma-irradiation-induced cytotoxicity against Homo sapiens (human) HepG2 cells at 25 uM relative to control	Homo sapiens	77.5 %
Potentiation of gamma-irradiation-induced cytotoxicity against Homo sapiens (human) HepG2 cells at 5 uM relative to control	Homo sapiens	47.2 %
Potentiation of gamma-irradiation-induced cytotoxicity against Homo sapiens (human) HepG2 cells at 12.5 uM relative to control	Homo sapiens	70.8 %
Cytotoxicity against Homo sapiens (human) HepG2 cells at 25 uM relative to control	Homo sapiens	62.2 %
Cytotoxicity against Homo sapiens (human) HepG2 cells at 40 uM relative to control	Homo sapiens	79.6 %
Cytotoxicity against Homo sapiens (human) HepG2 cells at 12.5 uM relative to control	Homo sapiens	49.12 %
Anticancer activity against Homo sapiens (human) MCF7 cells after 48 hr by SRB assay	Homo sapiens	5630.0 nM
Cytotoxicity against Homo sapiens (human) HepG2 cells at 5 uM relative to control	Homo sapiens	19.98 %
Anticancer activity against Homo sapiens (human) HepG2 cells after 48 hr by SRB assay	Homo sapiens	3490.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2260841
PubChem	76308421

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).